(3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride

C12H19Cl2N3O3S2 — CID 20720675

IUPAC(3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](CC(=O)O)C(=O)NCCSCc1ncccc1S
InChIInChI=1S/C12H17N3O3S2.2ClH/c13-8(6-11(16)17)12(18)15-4-5-20-7-9-10(19)2-1-3-14-9;;/h1-3,8,19H,4-7,13H2,(H,15,18)(H,16,17);2*1H/t8-;;/m0../s1
InChIKeyXMCIVRKVOBFGAN-JZGIKJSDSA-N
MW388.34 g/mol
LogP1.37
Rot. Bonds8

About (3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride

(3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride (PubChem CID 20720675) has the molecular formula C12H19Cl2N3O3S2 and a molecular weight of 388.34 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride
PubChem CID20720675
Molecular FormulaC12H19Cl2N3O3S2
Molecular Weight388.34 g/mol
Exact Mass387.02
IUPAC Name(3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](CC(=O)O)C(=O)NCCSCc1ncccc1S
InChIInChI=1S/C12H17N3O3S2.2ClH/c13-8(6-11(16)17)12(18)15-4-5-20-7-9-10(19)2-1-3-14-9;;/h1-3,8,19H,4-7,13H2,(H,15,18)(H,16,17);2*1H/t8-;;/m0../s1
InChIKeyXMCIVRKVOBFGAN-JZGIKJSDSA-N
XLogP1.37
TPSA105.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride with MolForge

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Related Compounds

2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid
CID 68732491
2-(3-sulfanyl-2-pyridinyl)acetic acid
CID 91518521
2-amino-N-[(3-methyl-2-pyridinyl)methyl]butanediamide
CID 63306615
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxypropanamide
CID 120983883
3-amino-4-oxo-4-(pyridin-2-ylamino)butanoic acid
CID 64895452
2-amino-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pentanamide;hydrochloride
CID 119304338
3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 64896477
tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate
CID 58430351
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[(3-methylsulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate
CID 20720723
1-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 54257613
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956122

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride?
The IUPAC name of (3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride (CID 20720675) is (3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride is Cl.Cl.N[C@@H](CC(=O)O)C(=O)NCCSCc1ncccc1S.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride?
The InChIKey is XMCIVRKVOBFGAN-JZGIKJSDSA-N. The full InChI is InChI=1S/C12H17N3O3S2.2ClH/c13-8(6-11(16)17)12(18)15-4-5-20-7-9-10(19)2-1-3-14-9;;/h1-3,8,19H,4-7,13H2,(H,15,18)(H,16,17);2*1H/t8-;;/m0../s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride?
(3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride has a molecular weight of 388.34 g/mol, XLogP of 1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride is sourced from PubChem (CID 20720675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).